lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate

C13H21LiO — CID 135050254

IUPAClithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate
SMILESCC1(C)CCC[C@]2(C)C([O-])=CCC[C@@H]12.[Li+]
InChIInChI=1S/C13H22O.Li/c1-12(2)8-5-9-13(3)10(12)6-4-7-11(13)14;/h7,10,14H,4-6,8-9H2,1-3H3;/q;+1/p-1/t10-,13-;/m0./s1
InChIKeyACQGRZPQIMNPDT-VVBGOIRUSA-M
MW200.25 g/mol
LogP-0.14
Rot. Bonds

About lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate

lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate (PubChem CID 135050254) has the molecular formula C13H21LiO and a molecular weight of 200.25 g/mol. Its IUPAC name is lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate.

Molecular Properties

Compound Namelithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate
PubChem CID135050254
Molecular FormulaC13H21LiO
Molecular Weight200.25 g/mol
Exact Mass200.18
IUPAC Namelithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate
SMILESCC1(C)CCC[C@]2(C)C([O-])=CCC[C@@H]12.[Li+]
InChIInChI=1S/C13H22O.Li/c1-12(2)8-5-9-13(3)10(12)6-4-7-11(13)14;/h7,10,14H,4-6,8-9H2,1-3H3;/q;+1/p-1/t10-,13-;/m0./s1
InChIKeyACQGRZPQIMNPDT-VVBGOIRUSA-M
XLogP-0.14
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate?
The IUPAC name of lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate (CID 135050254) is lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate.
What is the SMILES notation for lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate?
The canonical SMILES for lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate is CC1(C)CCC[C@]2(C)C([O-])=CCC[C@@H]12.[Li+].
What is the InChIKey of lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate?
The InChIKey is ACQGRZPQIMNPDT-VVBGOIRUSA-M. The full InChI is InChI=1S/C13H22O.Li/c1-12(2)8-5-9-13(3)10(12)6-4-7-11(13)14;/h7,10,14H,4-6,8-9H2,1-3H3;/q;+1/p-1/t10-,13-;/m0./s1.
What are the key properties of lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate?
lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate has a molecular weight of 200.25 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-olate is sourced from PubChem (CID 135050254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).